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Volume 169, 2014
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Visual analysis for space–time aggregation of biomolecular simulations

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Abstract

Conducting a current through a nanopore allows for the analysis of molecules inside the pore because a current modulation caused by the electrostatic properties of the passing molecules can be measured. This mechanism shows great potential for DNA sequencing, as the four different nucleotide bases induce different current modulations. We present a visualisation approach to investigate this phenomenon in our simulations of DNA within a nanopore by combining state-of-the-art molecular visualisation with vector field illustration. By spatial and temporal aggregation of the ions transported through the pore, we construct a velocity field which exhibits the induced current modulations caused by ion flux. In our interactive analysis using parametrisable three-dimensional visualisations, we encountered regions where the ion motion unexpectedly opposes the direction of the applied electric field.

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Publication details

The article was received on 21 Dec 2013, accepted on 31 Jan 2014 and first published on 31 Jan 2014


Article type: Paper
DOI: 10.1039/C3FD00156C
Author version available: Download Author version (PDF)
Citation: Faraday Discuss., 2014,169, 167-178
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    Visual analysis for space–time aggregation of biomolecular simulations

    T. Ertl, M. Krone, S. Kesselheim, K. Scharnowski, G. Reina and C. Holm, Faraday Discuss., 2014, 169, 167
    DOI: 10.1039/C3FD00156C

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